[(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C93H92N2O20 — CID 177489217

About [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 177489217) has the molecular formula C93H92N2O20 and a molecular weight of 1557.75 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 177489217
• Molecular Formula: C93H92N2O20
• Molecular Weight: 1557.75 g/mol
• Exact Mass: 1556.62
• IUPAC Name: [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: O=C(NCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O)OCc1ccccc1
• InChI: InChI=1S/C93H92N2O20/c96-86-72-49-28-29-50-73(72)87(97)95(86)77-81(104-56-66-37-16-4-17-38-66)79(75(61-101-54-64-33-12-2-13-34-64)109-90(77)102-52-30-51-94-93(99)108-59-69-43-22-7-23-44-69)114-92-85(112-88(98)70-45-24-8-25-46-70)83(80-76(111-92)62-107-89(113-80)71-47-26-9-27-48-71)115-91-84(106-58-68-41-20-6-21-42-68)82(105-57-67-39-18-5-19-40-67)78(103-55-65-35-14-3-15-36-65)74(110-91)60-100-53-63-31-10-1-11-32-63/h1-29,31-50,74-85,89-92H,30,51-62H2,(H,94,99)/t74-,75-,76-,77-,78+,79-,80+,81-,82+,83+,84-,85-,89?,90-,91-,92+/m1/s1
• InChIKey: MHTXZAKBYTZXHG-RFBOUGLESA-N
• XLogP: 14.04
• TPSA: 231.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.75
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The IUPAC name of [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 177489217) is [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

What is the SMILES notation for [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The canonical SMILES for [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is O=C(NCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O)OCc1ccccc1.

What is the InChIKey of [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The InChIKey is MHTXZAKBYTZXHG-RFBOUGLESA-N. The full InChI is InChI=1S/C93H92N2O20/c96-86-72-49-28-29-50-73(72)87(97)95(86)77-81(104-56-66-37-16-4-17-38-66)79(75(61-101-54-64-33-12-2-13-34-64)109-90(77)102-52-30-51-94-93(99)108-59-69-43-22-7-23-44-69)114-92-85(112-88(98)70-45-24-8-25-46-70)83(80-76(111-92)62-107-89(113-80)71-47-26-9-27-48-71)115-91-84(106-58-68-41-20-6-21-42-68)82(105-57-67-39-18-5-19-40-67)78(103-55-65-35-14-3-15-36-65)74(110-91)60-100-53-63-31-10-1-11-32-63/h1-29,31-50,74-85,89-92H,30,51-62H2,(H,94,99)/t74-,75-,76-,77-,78+,79-,80+,81-,82+,83+,84-,85-,89?,90-,91-,92+/m1/s1.

What are the key properties of [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

[(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 1557.75 g/mol, XLogP of 14.04, 35 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 177489217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).